Crystallography Open Database

Information card for entry 8106260

Preview

Coordinates	8106260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 N O5 S
Calculated formula	C24 H21 N O5 S
SMILES	S(=O)(=O)(OCCc1ccc(CN2C(=O)c3c(C2=O)cccc3)cc1)c1ccc(cc1)C
Title of publication	Crystal structure of 4-((1,3-dioxoisoindolin-2-yl)methyl)phenethyl 4-methylbenzenesulfonate, C24H21NO5S
Authors of publication	Cuicui, Huang; Shi, Maojian; Liu, Jing; Ding, Lin; Zhou, Jinhui
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	683 - 684
a	7.779 ± 0.0016 Å
b	22.726 ± 0.005 Å
c	12.755 ± 0.003 Å
α	90°
β	107.15 ± 0.03°
γ	90°
Cell volume	2154.6 ± 0.9 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279566 (current)	2022-11-25	cif/ Adding structures of 8106260 via cif-deposit CGI script.	8106260.cif